REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ffv_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKKIITVNVN GKAQEKAVEP RTLLIHFLRE ELNLTGAHIG CETSHCGACT DATA SEQUENCE VDIDGRSVKS CTHLAVQCDG SEVLTVEGLA NKGVLHAVQE GFYKEHGLQC DATA SEQUENCE GFCTPGMLMR AYRFLQENPN PTEAEIRMGM TGNLCRCTGY QNIVKAVQYA DATA SEQUENCE ARKLQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 1.431 121.833 120.400 0.002 0.000 2.451 3 K HA 0.178 4.498 4.320 0.000 0.000 0.280 3 K C -0.100 176.499 176.600 -0.001 0.000 1.020 3 K CA 0.338 56.628 56.287 0.005 0.000 1.008 3 K CB 0.677 33.186 32.500 0.015 0.000 0.917 3 K HN 0.527 nan 8.250 nan 0.000 0.478 4 K N 3.957 124.352 120.400 -0.008 0.000 2.185 4 K HA 0.260 4.580 4.320 0.000 0.000 0.269 4 K C -0.418 176.174 176.600 -0.013 0.000 0.987 4 K CA -0.559 55.718 56.287 -0.016 0.000 0.865 4 K CB 0.747 33.228 32.500 -0.032 0.000 1.090 4 K HN 0.483 nan 8.250 nan 0.000 0.450 5 I N 6.980 127.546 120.570 -0.007 0.000 2.471 5 I HA 0.145 4.315 4.170 0.000 0.000 0.286 5 I C 0.379 176.489 176.117 -0.011 0.000 1.079 5 I CA -0.110 61.191 61.300 0.002 0.000 1.398 5 I CB 0.232 38.236 38.000 0.006 0.000 1.403 5 I HN 0.515 nan 8.210 nan 0.000 0.530 6 I N 2.056 122.619 120.570 -0.010 0.000 2.994 6 I HA 0.613 4.783 4.170 0.000 0.000 0.306 6 I C -0.938 175.180 176.117 0.002 0.000 1.195 6 I CA -0.537 60.745 61.300 -0.031 0.000 1.001 6 I CB 2.667 40.607 38.000 -0.100 0.000 1.244 6 I HN 0.234 nan 8.210 nan 0.000 0.437 7 T N 3.499 118.053 114.554 0.000 0.000 2.847 7 T HA 0.486 4.836 4.350 0.000 0.000 0.291 7 T C -0.885 173.829 174.700 0.023 0.000 0.998 7 T CA -0.498 61.621 62.100 0.030 0.000 0.967 7 T CB 1.634 70.518 68.868 0.026 0.000 0.954 7 T HN 0.585 nan 8.240 nan 0.000 0.441 8 V N 4.378 124.328 119.914 0.060 0.000 2.555 8 V HA 0.521 4.641 4.120 0.000 0.000 0.302 8 V C -0.822 175.320 176.094 0.080 0.000 1.038 8 V CA -0.952 61.382 62.300 0.057 0.000 0.887 8 V CB 1.556 33.407 31.823 0.047 0.000 0.991 8 V HN 0.820 nan 8.190 nan 0.000 0.434 9 N N 5.534 124.264 118.700 0.050 0.000 2.406 9 N HA 0.327 5.068 4.740 0.000 0.000 0.251 9 N C -0.894 174.640 175.510 0.039 0.000 1.069 9 N CA -0.071 53.003 53.050 0.039 0.000 0.947 9 N CB 1.671 40.173 38.487 0.024 0.000 1.111 9 N HN 0.518 nan 8.380 nan 0.000 0.497 10 V N 3.235 123.172 119.914 0.038 0.000 2.378 10 V HA 0.224 4.344 4.120 0.000 0.000 0.288 10 V C 0.324 176.412 176.094 -0.010 0.000 1.016 10 V CA -0.938 61.373 62.300 0.020 0.000 0.840 10 V CB 0.958 32.800 31.823 0.032 0.000 0.994 10 V HN 0.655 nan 8.190 nan 0.000 0.431 11 N N 3.789 122.472 118.700 -0.029 0.000 2.725 11 N HA -0.208 4.532 4.740 0.000 0.000 0.249 11 N C 1.154 176.650 175.510 -0.023 0.000 1.103 11 N CA 1.515 54.539 53.050 -0.043 0.000 0.707 11 N CB -1.211 37.242 38.487 -0.056 0.000 1.043 11 N HN 1.607 nan 8.380 nan 0.000 0.553 12 G N -0.849 107.945 108.800 -0.010 0.000 2.159 12 G HA2 -0.360 3.601 3.960 0.000 0.000 0.256 12 G HA3 -0.360 3.601 3.960 0.000 0.000 0.256 12 G C -0.075 174.827 174.900 0.002 0.000 0.977 12 G CA 0.885 45.984 45.100 -0.001 0.000 0.652 12 G HN 0.703 nan 8.290 nan 0.000 0.531 13 K N 0.328 120.730 120.400 0.003 0.000 2.324 13 K HA 0.743 5.064 4.320 0.000 0.000 0.253 13 K C 0.383 176.993 176.600 0.017 0.000 0.932 13 K CA -0.244 56.047 56.287 0.006 0.000 0.799 13 K CB 1.393 33.892 32.500 -0.002 0.000 1.154 13 K HN 0.604 nan 8.250 nan 0.000 0.425 14 A N 3.926 126.758 122.820 0.020 0.000 2.454 14 A HA 0.156 4.476 4.320 0.000 0.000 0.260 14 A C -0.593 177.015 177.584 0.040 0.000 1.106 14 A CA -0.093 51.963 52.037 0.031 0.000 0.780 14 A CB 0.333 19.348 19.000 0.024 0.000 1.044 14 A HN 0.635 nan 8.150 nan 0.000 0.498 15 Q N 2.424 122.266 119.800 0.070 0.000 2.456 15 Q HA 0.216 4.556 4.340 0.000 0.000 0.252 15 Q C -0.945 175.132 176.000 0.127 0.000 1.042 15 Q CA 0.037 55.896 55.803 0.095 0.000 0.766 15 Q CB 1.319 30.137 28.738 0.133 0.000 1.196 15 Q HN 0.810 nan 8.270 nan 0.000 0.504 16 E N 2.646 122.898 120.200 0.085 0.000 2.105 16 E HA 0.291 4.641 4.350 0.000 0.000 0.285 16 E C -0.165 176.495 176.600 0.099 0.000 1.055 16 E CA -0.186 56.261 56.400 0.079 0.000 0.843 16 E CB 0.908 30.636 29.700 0.046 0.000 1.067 16 E HN 0.127 nan 8.360 nan 0.000 0.398 17 K N 0.850 121.330 120.400 0.134 0.000 2.469 17 K HA 0.716 5.036 4.320 0.000 0.000 0.268 17 K C -1.225 175.441 176.600 0.110 0.000 1.027 17 K CA -1.113 55.268 56.287 0.156 0.000 0.893 17 K CB 2.148 34.842 32.500 0.324 0.000 1.460 17 K HN 0.410 nan 8.250 nan 0.000 0.449 18 A N 0.857 123.738 122.820 0.102 0.000 2.357 18 A HA 0.618 4.938 4.320 0.000 0.000 0.295 18 A C -0.675 176.953 177.584 0.073 0.000 1.121 18 A CA -0.641 51.432 52.037 0.061 0.000 0.742 18 A CB 0.585 19.609 19.000 0.040 0.000 1.181 18 A HN 0.431 nan 8.150 nan 0.000 0.454 19 V N -0.366 119.577 119.914 0.050 0.000 2.962 19 V HA 0.687 4.807 4.120 0.000 0.000 0.313 19 V C -0.337 175.766 176.094 0.016 0.000 1.099 19 V CA -1.108 61.225 62.300 0.056 0.000 0.971 19 V CB 1.768 33.647 31.823 0.095 0.000 1.028 19 V HN 0.740 nan 8.190 nan 0.000 0.430 20 E N 2.852 123.065 120.200 0.021 0.000 2.415 20 E HA 0.183 4.533 4.350 0.000 0.000 0.262 20 E C -1.871 174.724 176.600 -0.008 0.000 1.038 20 E CA -1.590 54.814 56.400 0.006 0.000 0.921 20 E CB 1.210 30.916 29.700 0.010 0.000 0.950 20 E HN 0.547 nan 8.360 nan 0.000 0.438 21 P HA -0.183 nan 4.420 nan 0.000 0.217 21 P C 1.062 178.344 177.300 -0.030 0.000 1.148 21 P CA 1.571 64.650 63.100 -0.035 0.000 0.828 21 P CB 0.104 31.785 31.700 -0.032 0.000 0.783 22 R N -1.525 118.969 120.500 -0.010 0.000 2.323 22 R HA 0.069 4.409 4.340 0.000 0.000 0.198 22 R C 0.057 176.374 176.300 0.027 0.000 0.988 22 R CA 0.472 56.574 56.100 0.003 0.000 1.041 22 R CB -1.326 28.980 30.300 0.009 0.000 0.926 22 R HN -0.042 nan 8.270 nan 0.000 0.476 23 T N 2.793 117.366 114.554 0.031 0.000 2.765 23 T HA 0.095 4.445 4.350 0.000 0.000 0.284 23 T C -0.142 174.610 174.700 0.087 0.000 0.946 23 T CA -0.195 61.953 62.100 0.081 0.000 1.185 23 T CB 0.345 69.269 68.868 0.094 0.000 0.887 23 T HN -0.017 nan 8.240 nan 0.000 0.532 24 L N 4.107 125.424 121.223 0.156 0.000 2.456 24 L HA 0.124 4.464 4.340 0.000 0.000 0.272 24 L C 1.455 178.398 176.870 0.121 0.000 1.189 24 L CA -0.083 54.825 54.840 0.114 0.000 0.846 24 L CB 0.086 42.217 42.059 0.120 0.000 1.111 24 L HN 0.536 nan 8.230 nan 0.000 0.475 25 L N 3.624 124.901 121.223 0.089 0.000 2.079 25 L HA -0.196 4.144 4.340 0.000 0.000 0.210 25 L C 1.939 178.892 176.870 0.138 0.000 1.081 25 L CA 1.556 56.478 54.840 0.137 0.000 0.752 25 L CB -0.601 41.545 42.059 0.145 0.000 0.896 25 L HN 0.723 nan 8.230 nan 0.000 0.433 26 I N -0.869 119.708 120.570 0.011 0.000 2.226 26 I HA -0.303 3.867 4.170 0.000 0.000 0.245 26 I C 2.257 178.327 176.117 -0.078 0.000 1.100 26 I CA 1.788 63.036 61.300 -0.087 0.000 1.374 26 I CB -0.414 37.462 38.000 -0.206 0.000 1.057 26 I HN 0.437 nan 8.210 nan 0.000 0.413 27 H N -1.613 117.513 119.070 0.094 0.000 2.428 27 H HA -0.095 4.461 4.556 0.000 0.000 0.296 27 H C 1.836 177.222 175.328 0.096 0.000 1.062 27 H CA 1.587 57.682 56.048 0.079 0.000 1.350 27 H CB -0.205 29.603 29.762 0.077 0.000 1.403 27 H HN 0.407 nan 8.280 nan 0.000 0.533 28 F N 1.352 121.364 119.950 0.104 0.000 2.075 28 F HA -0.204 4.323 4.527 0.000 0.000 0.297 28 F C 1.803 177.621 175.800 0.031 0.000 1.113 28 F CA 1.347 59.382 58.000 0.058 0.000 1.218 28 F CB -0.467 38.557 39.000 0.040 0.000 0.984 28 F HN 0.012 nan 8.300 nan 0.000 0.472 29 L N -0.067 121.151 121.223 -0.008 0.000 2.017 29 L HA -0.200 4.140 4.340 0.000 0.000 0.208 29 L C 2.699 179.488 176.870 -0.135 0.000 1.073 29 L CA 1.658 56.425 54.840 -0.122 0.000 0.745 29 L CB -0.713 41.335 42.059 -0.018 0.000 0.894 29 L HN 0.064 nan 8.230 nan 0.000 0.432 30 R N -0.511 119.955 120.500 -0.057 0.000 2.073 30 R HA -0.090 4.250 4.340 0.000 0.000 0.229 30 R C 2.248 178.531 176.300 -0.028 0.000 1.120 30 R CA 0.939 57.021 56.100 -0.031 0.000 0.967 30 R CB -0.099 30.216 30.300 0.025 0.000 0.862 30 R HN 0.321 nan 8.270 nan 0.000 0.436 31 E N 0.310 120.505 120.200 -0.009 0.000 2.102 31 E HA -0.097 4.253 4.350 0.000 0.000 0.190 31 E C 1.710 178.259 176.600 -0.085 0.000 0.971 31 E CA 0.903 57.294 56.400 -0.016 0.000 0.821 31 E CB 0.126 29.847 29.700 0.036 0.000 0.777 31 E HN 0.166 nan 8.360 nan 0.000 0.460 32 E N 0.420 120.507 120.200 -0.188 0.000 2.122 32 E HA 0.080 4.430 4.350 0.000 0.000 0.190 32 E C 1.779 178.205 176.600 -0.290 0.000 0.977 32 E CA 0.509 56.748 56.400 -0.268 0.000 0.820 32 E CB 0.210 29.620 29.700 -0.483 0.000 0.770 32 E HN 0.118 nan 8.360 nan 0.000 0.462 33 L N -0.467 120.548 121.223 -0.347 0.000 2.693 33 L HA 0.316 4.657 4.340 0.000 0.000 0.235 33 L C 0.023 176.803 176.870 -0.151 0.000 1.127 33 L CA 0.001 54.691 54.840 -0.251 0.000 0.914 33 L CB -0.213 41.669 42.059 -0.295 0.000 1.193 33 L HN 0.092 nan 8.230 nan 0.000 0.502 34 N N 0.629 119.254 118.700 -0.126 0.000 2.714 34 N HA -0.189 4.551 4.740 0.000 0.000 0.250 34 N C -0.053 175.409 175.510 -0.079 0.000 1.117 34 N CA 0.033 53.036 53.050 -0.079 0.000 0.719 34 N CB -1.062 37.389 38.487 -0.061 0.000 1.081 34 N HN 0.302 nan 8.380 nan 0.000 0.557 35 L N 1.638 122.801 121.223 -0.100 0.000 2.466 35 L HA 0.136 4.476 4.340 0.000 0.000 0.248 35 L C 1.539 178.346 176.870 -0.105 0.000 1.240 35 L CA -0.073 54.706 54.840 -0.101 0.000 1.180 35 L CB -0.051 41.944 42.059 -0.108 0.000 1.413 35 L HN 0.176 nan 8.230 nan 0.000 0.406 36 T N -3.829 110.676 114.554 -0.081 0.000 3.361 36 T HA 0.017 4.367 4.350 0.000 0.000 0.251 36 T C 1.693 176.308 174.700 -0.143 0.000 1.131 36 T CA 0.341 62.402 62.100 -0.066 0.000 1.001 36 T CB 0.311 69.181 68.868 0.004 0.000 1.003 36 T HN 0.551 nan 8.240 nan 0.000 0.558 37 G N 1.717 110.381 108.800 -0.226 0.000 2.404 37 G HA2 0.277 4.237 3.960 0.000 0.000 0.214 37 G HA3 0.277 4.237 3.960 0.000 0.000 0.214 37 G C 0.829 175.273 174.900 -0.761 0.000 1.189 37 G CA 0.060 44.933 45.100 -0.378 0.000 0.789 37 G HN 0.840 nan 8.290 nan 0.000 0.533 38 A N 0.238 122.759 122.820 -0.498 0.000 2.511 38 A HA 0.497 4.817 4.320 0.000 0.000 0.242 38 A C -0.278 176.985 177.584 -0.535 0.000 1.069 38 A CA 0.065 51.820 52.037 -0.470 0.000 0.763 38 A CB -0.124 18.727 19.000 -0.247 0.000 1.001 38 A HN 0.626 nan 8.150 nan 0.000 0.498 39 H N -0.046 118.836 119.070 -0.312 0.000 2.797 39 H HA 0.664 5.221 4.556 0.000 0.000 0.362 39 H C -0.867 174.334 175.328 -0.213 0.000 1.183 39 H CA -0.859 54.943 56.048 -0.409 0.000 1.197 39 H CB 1.705 30.774 29.762 -1.154 0.000 1.835 39 H HN 0.549 nan 8.280 nan 0.000 0.567 40 I N 0.763 121.395 120.570 0.103 0.000 2.389 40 I HA 0.302 4.472 4.170 0.000 0.000 0.288 40 I C 0.571 176.862 176.117 0.290 0.000 0.999 40 I CA -0.023 61.361 61.300 0.140 0.000 1.129 40 I CB 1.804 39.876 38.000 0.120 0.000 1.288 40 I HN 0.885 nan 8.210 nan 0.000 0.444 41 G N 4.673 113.609 108.800 0.226 0.000 3.342 41 G HA2 0.353 4.313 3.960 0.000 0.000 0.252 41 G HA3 0.353 4.313 3.960 0.000 0.000 0.252 41 G C -0.068 174.920 174.900 0.148 0.000 1.011 41 G CA 0.188 45.437 45.100 0.247 0.000 0.869 41 G HN 0.733 nan 8.290 nan 0.000 0.514 42 C N -1.118 118.257 119.300 0.125 0.000 3.259 42 C HA 0.719 5.179 4.460 0.000 0.000 0.344 42 C C 0.072 175.122 174.990 0.100 0.000 1.401 42 C CA -0.154 58.928 59.018 0.107 0.000 1.219 42 C CB 1.764 29.579 27.740 0.125 0.000 1.521 42 C HN 0.217 nan 8.230 nan 0.000 0.455 43 E N -0.172 120.086 120.200 0.098 0.000 2.601 43 E HA 0.097 4.447 4.350 0.000 0.000 0.219 43 E C 0.741 177.397 176.600 0.094 0.000 0.964 43 E CA 0.928 57.381 56.400 0.088 0.000 1.050 43 E CB -0.190 29.557 29.700 0.079 0.000 1.068 43 E HN 0.981 nan 8.360 nan 0.000 0.496 44 T N -1.996 112.640 114.554 0.138 0.000 3.092 44 T HA 0.234 4.585 4.350 0.000 0.000 0.258 44 T C 0.507 175.264 174.700 0.094 0.000 1.031 44 T CA 0.260 62.465 62.100 0.174 0.000 0.925 44 T CB -0.117 68.944 68.868 0.323 0.000 1.036 44 T HN 0.003 nan 8.240 nan 0.000 0.544 45 S N 0.351 116.085 115.700 0.057 0.000 3.361 45 S HA -0.202 4.268 4.470 0.000 0.000 0.288 45 S C 0.636 175.175 174.600 -0.101 0.000 1.269 45 S CA 1.203 59.380 58.200 -0.038 0.000 0.976 45 S CB -1.986 61.158 63.200 -0.093 0.000 1.162 45 S HN 0.872 nan 8.310 nan 0.000 0.643 46 H N -0.137 118.951 119.070 0.030 0.000 2.418 46 H HA 0.105 4.661 4.556 0.000 0.000 0.300 46 H C 2.492 177.843 175.328 0.038 0.000 1.041 46 H CA 1.342 57.408 56.048 0.030 0.000 1.364 46 H CB -0.413 29.368 29.762 0.032 0.000 1.439 46 H HN 0.750 nan 8.280 nan 0.000 0.540 47 C N 0.138 119.546 119.300 0.180 0.000 2.422 47 C HA 0.184 4.644 4.460 0.000 0.000 0.279 47 C C 2.372 177.421 174.990 0.097 0.000 1.305 47 C CA 0.585 59.684 59.018 0.136 0.000 1.757 47 C CB -0.944 26.879 27.740 0.138 0.000 1.962 47 C HN 0.753 nan 8.230 nan 0.000 0.499 48 G N 0.280 109.117 108.800 0.062 0.000 2.166 48 G HA2 -0.141 3.819 3.960 0.000 0.000 0.260 48 G HA3 -0.141 3.819 3.960 0.000 0.000 0.260 48 G C 1.140 176.047 174.900 0.012 0.000 0.986 48 G CA 0.842 45.959 45.100 0.030 0.000 0.683 48 G HN 1.566 nan 8.290 nan 0.000 0.527 49 A N -0.470 122.363 122.820 0.022 0.000 2.119 49 A HA 0.186 4.506 4.320 0.000 0.000 0.217 49 A C 2.426 179.953 177.584 -0.094 0.000 1.153 49 A CA 2.218 54.241 52.037 -0.022 0.000 0.692 49 A CB -0.730 18.276 19.000 0.010 0.000 0.799 49 A HN 1.738 nan 8.150 nan 0.000 0.458 50 C N -2.118 117.141 119.300 -0.068 0.000 2.754 50 C HA 0.319 4.779 4.460 0.000 0.000 0.276 50 C C 0.832 175.771 174.990 -0.086 0.000 1.264 50 C CA -0.490 58.472 59.018 -0.094 0.000 1.700 50 C CB -2.083 25.617 27.740 -0.067 0.000 1.885 50 C HN 0.309 nan 8.230 nan 0.000 0.607 51 T N 3.120 117.629 114.554 -0.075 0.000 2.871 51 T HA 0.397 4.747 4.350 0.000 0.000 0.296 51 T C 0.287 174.937 174.700 -0.084 0.000 0.998 51 T CA 0.788 62.850 62.100 -0.065 0.000 1.162 51 T CB 0.363 69.204 68.868 -0.044 0.000 0.947 51 T HN 0.829 nan 8.240 nan 0.000 0.536 52 V N 0.572 120.442 119.914 -0.075 0.000 3.102 52 V HA 0.668 4.788 4.120 0.000 0.000 0.312 52 V C -0.821 175.237 176.094 -0.060 0.000 1.135 52 V CA -1.457 60.794 62.300 -0.081 0.000 1.022 52 V CB 2.424 34.201 31.823 -0.077 0.000 1.056 52 V HN 0.632 nan 8.190 nan 0.000 0.436 53 D N 1.264 121.631 120.400 -0.054 0.000 2.359 53 D HA 0.578 5.218 4.640 0.000 0.000 0.230 53 D C -0.587 175.696 176.300 -0.029 0.000 1.118 53 D CA -0.174 53.818 54.000 -0.013 0.000 0.844 53 D CB 0.648 41.477 40.800 0.047 0.000 1.059 53 D HN 0.634 nan 8.370 nan 0.000 0.493 54 I N 3.171 123.710 120.570 -0.051 0.000 2.362 54 I HA 0.192 4.362 4.170 0.000 0.000 0.289 54 I C -0.156 175.936 176.117 -0.042 0.000 0.994 54 I CA -0.774 60.487 61.300 -0.066 0.000 1.158 54 I CB 1.610 39.518 38.000 -0.153 0.000 1.315 54 I HN 0.351 nan 8.210 nan 0.000 0.451 55 D N 5.594 125.985 120.400 -0.016 0.000 2.686 55 D HA -0.204 4.436 4.640 0.000 0.000 0.235 55 D C 1.121 177.423 176.300 0.003 0.000 1.160 55 D CA 1.534 55.532 54.000 -0.003 0.000 0.645 55 D CB -0.880 39.916 40.800 -0.006 0.000 1.039 55 D HN 1.180 nan 8.370 nan 0.000 0.423 56 G N -0.444 108.366 108.800 0.017 0.000 2.159 56 G HA2 -0.348 3.612 3.960 0.000 0.000 0.256 56 G HA3 -0.348 3.612 3.960 0.000 0.000 0.256 56 G C 0.278 175.188 174.900 0.016 0.000 0.977 56 G CA 0.498 45.612 45.100 0.024 0.000 0.652 56 G HN 0.570 nan 8.290 nan 0.000 0.531 57 R N -0.349 120.154 120.500 0.006 0.000 2.795 57 R HA 0.598 4.938 4.340 0.000 0.000 0.275 57 R C -0.589 175.709 176.300 -0.003 0.000 0.981 57 R CA -0.662 55.439 56.100 0.001 0.000 0.917 57 R CB 1.553 31.842 30.300 -0.018 0.000 1.202 57 R HN 0.116 nan 8.270 nan 0.000 0.469 58 S N 1.326 117.032 115.700 0.011 0.000 2.481 58 S HA 0.286 4.756 4.470 0.000 0.000 0.276 58 S C -0.362 174.220 174.600 -0.030 0.000 1.247 58 S CA -0.402 57.801 58.200 0.006 0.000 1.053 58 S CB 0.672 63.891 63.200 0.032 0.000 0.925 58 S HN 0.230 nan 8.310 nan 0.000 0.491 59 V N 4.664 124.543 119.914 -0.058 0.000 2.760 59 V HA 0.323 4.443 4.120 0.000 0.000 0.309 59 V C -0.344 175.708 176.094 -0.070 0.000 1.077 59 V CA -1.084 61.164 62.300 -0.088 0.000 0.910 59 V CB 2.155 33.867 31.823 -0.186 0.000 1.008 59 V HN 0.713 nan 8.190 nan 0.000 0.424 60 K N 2.231 122.602 120.400 -0.048 0.000 2.278 60 K HA 0.129 4.449 4.320 0.000 0.000 0.289 60 K C 1.297 177.886 176.600 -0.018 0.000 1.080 60 K CA 0.278 56.546 56.287 -0.031 0.000 0.934 60 K CB 0.627 33.116 32.500 -0.019 0.000 1.093 60 K HN 0.878 nan 8.250 nan 0.000 0.459 61 S N 0.539 116.223 115.700 -0.026 0.000 2.528 61 S HA -0.166 4.304 4.470 0.000 0.000 0.244 61 S C 1.886 176.493 174.600 0.011 0.000 0.982 61 S CA 1.042 59.245 58.200 0.005 0.000 0.953 61 S CB -0.771 62.423 63.200 -0.011 0.000 0.754 61 S HN 0.820 nan 8.310 nan 0.000 0.529 62 C N -0.075 119.218 119.300 -0.013 0.000 2.562 62 C HA 0.328 4.788 4.460 0.000 0.000 0.266 62 C C 1.425 176.425 174.990 0.018 0.000 1.382 62 C CA 0.036 59.039 59.018 -0.025 0.000 1.742 62 C CB -1.600 26.120 27.740 -0.032 0.000 1.812 62 C HN 0.479 nan 8.230 nan 0.000 0.559 63 T N 0.640 115.219 114.554 0.041 0.000 3.355 63 T HA 0.305 4.655 4.350 0.000 0.000 0.276 63 T C -0.473 174.298 174.700 0.119 0.000 1.003 63 T CA 0.157 62.289 62.100 0.054 0.000 0.943 63 T CB -0.606 68.279 68.868 0.030 0.000 1.158 63 T HN 0.742 nan 8.240 nan 0.000 0.513 64 H N 0.593 119.654 119.070 -0.015 0.000 3.029 64 H HA 0.388 4.944 4.556 0.000 0.000 0.358 64 H C -1.350 173.966 175.328 -0.020 0.000 1.129 64 H CA -0.658 55.378 56.048 -0.019 0.000 1.230 64 H CB 1.415 31.164 29.762 -0.022 0.000 1.827 64 H HN 0.137 nan 8.280 nan 0.000 0.530 65 L N 3.577 124.584 121.223 -0.361 0.000 2.371 65 L HA 0.269 4.609 4.340 0.000 0.000 0.272 65 L C 1.626 178.359 176.870 -0.228 0.000 1.124 65 L CA -0.012 54.690 54.840 -0.230 0.000 0.816 65 L CB 1.181 43.109 42.059 -0.218 0.000 1.129 65 L HN 0.746 nan 8.230 nan 0.000 0.448 66 A N 3.039 125.760 122.820 -0.165 0.000 1.933 66 A HA -0.122 4.198 4.320 0.000 0.000 0.218 66 A C 2.000 179.396 177.584 -0.314 0.000 1.175 66 A CA 1.571 53.429 52.037 -0.297 0.000 0.628 66 A CB -0.424 18.293 19.000 -0.472 0.000 0.814 66 A HN 0.590 nan 8.150 nan 0.000 0.444 67 V N -0.026 119.747 119.914 -0.235 0.000 3.078 67 V HA -0.183 3.937 4.120 0.000 0.000 0.265 67 V C 1.911 177.912 176.094 -0.155 0.000 1.122 67 V CA 1.963 64.153 62.300 -0.182 0.000 1.141 67 V CB -0.633 31.112 31.823 -0.129 0.000 0.735 67 V HN 0.703 nan 8.190 nan 0.000 0.498 68 Q N -1.954 117.731 119.800 -0.192 0.000 2.360 68 Q HA 0.062 4.402 4.340 0.000 0.000 0.202 68 Q C 1.504 177.476 176.000 -0.048 0.000 0.915 68 Q CA 0.517 56.222 55.803 -0.163 0.000 0.943 68 Q CB 0.213 28.737 28.738 -0.356 0.000 1.064 68 Q HN 0.681 nan 8.270 nan 0.000 0.511 69 C N 0.678 119.942 119.300 -0.060 0.000 2.974 69 C HA 0.123 4.583 4.460 0.000 0.000 0.282 69 C C 0.504 175.468 174.990 -0.044 0.000 1.292 69 C CA -0.873 58.139 59.018 -0.011 0.000 1.710 69 C CB -0.805 26.928 27.740 -0.012 0.000 2.036 69 C HN 0.345 nan 8.230 nan 0.000 0.629 70 D N 0.970 121.332 120.400 -0.063 0.000 2.356 70 D HA 0.367 5.007 4.640 0.000 0.000 0.272 70 D C 1.305 177.593 176.300 -0.020 0.000 1.337 70 D CA 1.876 55.847 54.000 -0.049 0.000 0.970 70 D CB -0.249 40.520 40.800 -0.051 0.000 1.092 70 D HN 0.583 nan 8.370 nan 0.000 0.516 71 G N 2.443 111.237 108.800 -0.009 0.000 2.195 71 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 71 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 71 G C 0.635 175.539 174.900 0.007 0.000 0.990 71 G CA 0.153 45.253 45.100 0.001 0.000 0.639 71 G HN 0.591 nan 8.290 nan 0.000 0.514 72 S N 0.796 116.501 115.700 0.009 0.000 2.600 72 S HA 0.475 4.945 4.470 0.000 0.000 0.265 72 S C 0.071 174.680 174.600 0.016 0.000 1.325 72 S CA -0.139 58.069 58.200 0.014 0.000 1.002 72 S CB 1.025 64.238 63.200 0.022 0.000 0.921 72 S HN 0.326 nan 8.310 nan 0.000 0.554 73 E N 1.716 121.923 120.200 0.012 0.000 2.073 73 E HA 0.334 4.684 4.350 0.000 0.000 0.269 73 E C -1.166 175.437 176.600 0.005 0.000 0.917 73 E CA -0.278 56.128 56.400 0.011 0.000 0.757 73 E CB 1.319 31.027 29.700 0.013 0.000 1.111 73 E HN 0.208 nan 8.360 nan 0.000 0.410 74 V N 4.479 124.397 119.914 0.007 0.000 2.483 74 V HA 0.411 4.531 4.120 0.000 0.000 0.295 74 V C 0.115 176.190 176.094 -0.031 0.000 1.035 74 V CA -0.687 61.610 62.300 -0.006 0.000 0.896 74 V CB 1.676 33.512 31.823 0.022 0.000 0.986 74 V HN 0.526 nan 8.190 nan 0.000 0.447 75 L N 4.733 125.918 121.223 -0.063 0.000 2.356 75 L HA 0.703 5.043 4.340 0.000 0.000 0.277 75 L C 0.193 176.973 176.870 -0.149 0.000 0.996 75 L CA -0.060 54.705 54.840 -0.125 0.000 0.822 75 L CB 2.319 44.269 42.059 -0.182 0.000 1.256 75 L HN 0.904 nan 8.230 nan 0.000 0.413 76 T N -0.514 113.945 114.554 -0.159 0.000 2.926 76 T HA 0.221 4.571 4.350 0.000 0.000 0.289 76 T C 0.876 175.454 174.700 -0.203 0.000 1.054 76 T CA -0.597 61.404 62.100 -0.166 0.000 1.015 76 T CB 1.807 70.595 68.868 -0.133 0.000 1.167 76 T HN 0.200 nan 8.240 nan 0.000 0.526 77 V N 0.966 120.756 119.914 -0.207 0.000 2.453 77 V HA -0.170 3.950 4.120 0.000 0.000 0.252 77 V C 2.282 178.274 176.094 -0.171 0.000 1.068 77 V CA 2.406 64.581 62.300 -0.209 0.000 1.070 77 V CB -1.036 30.662 31.823 -0.208 0.000 0.664 77 V HN 0.978 nan 8.190 nan 0.000 0.461 78 E N 0.371 120.483 120.200 -0.147 0.000 2.333 78 E HA -0.058 4.292 4.350 0.000 0.000 0.198 78 E C 1.879 178.416 176.600 -0.105 0.000 1.007 78 E CA 1.120 57.452 56.400 -0.113 0.000 0.845 78 E CB -0.483 29.158 29.700 -0.098 0.000 0.766 78 E HN 0.659 nan 8.360 nan 0.000 0.507 79 G N -0.726 107.994 108.800 -0.133 0.000 3.233 79 G HA2 0.101 4.061 3.960 0.000 0.000 0.234 79 G HA3 0.101 4.061 3.960 0.000 0.000 0.234 79 G C 1.078 175.888 174.900 -0.151 0.000 1.137 79 G CA -0.293 44.733 45.100 -0.124 0.000 0.763 79 G HN 0.108 nan 8.290 nan 0.000 0.549 80 L N 0.649 121.763 121.223 -0.181 0.000 2.044 80 L HA 0.173 4.513 4.340 0.000 0.000 0.205 80 L C 2.099 178.957 176.870 -0.020 0.000 1.075 80 L CA 0.432 55.155 54.840 -0.195 0.000 0.747 80 L CB -0.337 41.578 42.059 -0.239 0.000 0.903 80 L HN 0.233 nan 8.230 nan 0.000 0.435 81 A N 0.682 123.498 122.820 -0.008 0.000 2.477 81 A HA 0.104 4.424 4.320 0.000 0.000 0.246 81 A C -0.168 177.432 177.584 0.027 0.000 1.078 81 A CA 0.110 52.166 52.037 0.033 0.000 0.770 81 A CB -0.194 18.810 19.000 0.006 0.000 1.011 81 A HN 0.396 nan 8.150 nan 0.000 0.494 82 N N 0.772 119.500 118.700 0.046 0.000 2.407 82 N HA 0.335 5.075 4.740 0.000 0.000 0.277 82 N C -0.135 175.390 175.510 0.024 0.000 0.995 82 N CA -0.463 52.608 53.050 0.035 0.000 0.903 82 N CB 0.676 39.194 38.487 0.052 0.000 1.218 82 N HN 0.699 nan 8.380 nan 0.000 0.487 83 K N 3.125 123.534 120.400 0.014 0.000 3.071 83 K HA -0.259 4.061 4.320 0.000 0.000 0.265 83 K C 0.678 177.283 176.600 0.009 0.000 1.060 83 K CA 1.046 57.339 56.287 0.010 0.000 0.767 83 K CB -1.579 30.928 32.500 0.012 0.000 1.241 83 K HN 1.032 nan 8.250 nan 0.000 0.486 84 G N -1.656 107.148 108.800 0.006 0.000 2.320 84 G HA2 -0.318 3.642 3.960 0.000 0.000 0.242 84 G HA3 -0.318 3.642 3.960 0.000 0.000 0.242 84 G C 0.104 175.010 174.900 0.010 0.000 1.033 84 G CA 0.098 45.200 45.100 0.003 0.000 0.620 84 G HN 0.415 nan 8.290 nan 0.000 0.517 85 V N 3.331 123.257 119.914 0.021 0.000 2.479 85 V HA 0.390 4.510 4.120 0.000 0.000 0.281 85 V C 1.390 177.512 176.094 0.046 0.000 1.031 85 V CA -0.207 62.112 62.300 0.031 0.000 1.038 85 V CB 1.029 32.871 31.823 0.032 0.000 0.981 85 V HN 0.410 nan 8.190 nan 0.000 0.478 86 L N 5.055 126.310 121.223 0.053 0.000 2.483 86 L HA 0.162 4.502 4.340 0.000 0.000 0.276 86 L C 0.978 177.923 176.870 0.125 0.000 1.213 86 L CA 0.017 54.906 54.840 0.081 0.000 0.843 86 L CB -0.010 42.096 42.059 0.079 0.000 1.107 86 L HN 0.667 nan 8.230 nan 0.000 0.487 87 H N 1.878 120.987 119.070 0.066 0.000 2.690 87 H HA 0.058 4.614 4.556 0.000 0.000 0.365 87 H C 0.782 176.195 175.328 0.143 0.000 1.142 87 H CA 0.273 56.381 56.048 0.100 0.000 1.417 87 H CB 1.585 31.406 29.762 0.098 0.000 1.446 87 H HN 0.789 nan 8.280 nan 0.000 0.599 88 A N 4.435 127.173 122.820 -0.137 0.000 1.997 88 A HA -0.169 4.151 4.320 0.000 0.000 0.221 88 A C 2.567 180.352 177.584 0.336 0.000 1.172 88 A CA 1.812 53.907 52.037 0.098 0.000 0.645 88 A CB -0.814 18.173 19.000 -0.023 0.000 0.813 88 A HN 0.527 nan 8.150 nan 0.000 0.454 89 V N -0.499 119.731 119.914 0.527 0.000 2.358 89 V HA -0.278 3.842 4.120 0.000 0.000 0.246 89 V C 2.617 178.941 176.094 0.383 0.000 1.047 89 V CA 2.412 64.998 62.300 0.477 0.000 1.035 89 V CB -0.538 31.544 31.823 0.432 0.000 0.658 89 V HN 0.713 nan 8.190 nan 0.000 0.452 90 Q N -0.711 119.257 119.800 0.280 0.000 2.083 90 Q HA -0.232 4.108 4.340 0.000 0.000 0.198 90 Q C 2.268 178.421 176.000 0.255 0.000 0.969 90 Q CA 1.771 57.685 55.803 0.186 0.000 0.838 90 Q CB -0.148 28.655 28.738 0.108 0.000 0.900 90 Q HN 0.701 nan 8.270 nan 0.000 0.436 91 E N 0.115 120.470 120.200 0.258 0.000 2.110 91 E HA -0.166 4.184 4.350 0.000 0.000 0.193 91 E C 1.977 178.636 176.600 0.100 0.000 0.988 91 E CA 1.088 57.637 56.400 0.248 0.000 0.804 91 E CB -0.153 29.712 29.700 0.274 0.000 0.745 91 E HN 0.409 nan 8.360 nan 0.000 0.458 92 G N 0.175 109.086 108.800 0.185 0.000 2.421 92 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 92 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 92 G C 1.226 176.114 174.900 -0.020 0.000 1.171 92 G CA 0.615 45.721 45.100 0.010 0.000 0.775 92 G HN 0.236 nan 8.290 nan 0.000 0.543 93 F N -0.503 119.467 119.950 0.034 0.000 2.216 93 F HA 0.031 4.558 4.527 0.000 0.000 0.300 93 F C 2.295 178.137 175.800 0.070 0.000 1.085 93 F CA 0.713 58.741 58.000 0.045 0.000 1.326 93 F CB -0.457 38.585 39.000 0.070 0.000 1.027 93 F HN 0.228 nan 8.300 nan 0.000 0.497 94 Y N 1.299 121.660 120.300 0.102 0.000 2.130 94 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 94 Y C 2.218 178.091 175.900 -0.044 0.000 1.124 94 Y CA 1.520 59.644 58.100 0.040 0.000 1.118 94 Y CB -0.576 37.903 38.460 0.031 0.000 0.994 94 Y HN -0.218 nan 8.280 nan 0.000 0.497 95 K N 0.283 120.446 120.400 -0.396 0.000 2.147 95 K HA -0.119 4.201 4.320 0.000 0.000 0.205 95 K C 1.366 177.755 176.600 -0.352 0.000 1.049 95 K CA 1.366 57.318 56.287 -0.558 0.000 0.936 95 K CB -0.214 31.834 32.500 -0.753 0.000 0.722 95 K HN 0.453 nan 8.250 nan 0.000 0.446 96 E N 0.126 120.161 120.200 -0.275 0.000 2.463 96 E HA -0.045 4.305 4.350 0.000 0.000 0.193 96 E C -0.458 176.117 176.600 -0.042 0.000 1.041 96 E CA -0.126 56.182 56.400 -0.152 0.000 0.879 96 E CB -0.453 29.145 29.700 -0.169 0.000 0.997 96 E HN 0.292 nan 8.360 nan 0.000 0.478 97 H N -0.066 118.929 119.070 -0.126 0.000 2.677 97 H HA -0.167 4.389 4.556 0.000 0.000 0.321 97 H C 0.950 176.245 175.328 -0.055 0.000 1.171 97 H CA 0.608 56.621 56.048 -0.058 0.000 1.139 97 H CB -1.612 28.115 29.762 -0.058 0.000 1.515 97 H HN 0.268 nan 8.280 nan 0.000 0.423 98 G N 0.465 109.159 108.800 -0.177 0.000 3.026 98 G HA2 0.376 4.336 3.960 0.000 0.000 0.208 98 G HA3 0.376 4.336 3.960 0.000 0.000 0.208 98 G C 0.452 175.331 174.900 -0.036 0.000 1.169 98 G CA 0.330 45.274 45.100 -0.259 0.000 0.788 98 G HN 0.658 nan 8.290 nan 0.000 0.533 99 L N -4.511 116.670 121.223 -0.070 0.000 2.472 99 L HA 0.679 5.019 4.340 0.000 0.000 0.260 99 L C -0.066 176.774 176.870 -0.049 0.000 0.963 99 L CA -1.046 53.802 54.840 0.014 0.000 0.829 99 L CB 1.602 43.755 42.059 0.158 0.000 1.348 99 L HN -0.073 nan 8.230 nan 0.000 0.408 100 Q N 1.221 121.013 119.800 -0.012 0.000 2.563 100 Q HA 0.091 4.431 4.340 0.000 0.000 0.186 100 Q C 1.763 177.801 176.000 0.063 0.000 0.805 100 Q CA 0.892 56.718 55.803 0.037 0.000 0.828 100 Q CB 0.297 29.037 28.738 0.003 0.000 1.157 100 Q HN 0.983 nan 8.270 nan 0.000 0.619 101 C N -0.055 119.274 119.300 0.048 0.000 2.481 101 C HA 0.424 4.884 4.460 0.000 0.000 0.275 101 C C 1.711 176.761 174.990 0.099 0.000 1.419 101 C CA 0.399 59.451 59.018 0.057 0.000 1.773 101 C CB -0.921 26.835 27.740 0.026 0.000 1.862 101 C HN 0.848 nan 8.230 nan 0.000 0.530 102 G N -0.434 108.435 108.800 0.115 0.000 2.184 102 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 102 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 102 G C 0.395 175.411 174.900 0.194 0.000 0.975 102 G CA 0.534 45.715 45.100 0.136 0.000 0.642 102 G HN 0.548 nan 8.290 nan 0.000 0.536 103 F N 1.260 121.215 119.950 0.010 0.000 2.146 103 F HA -0.015 4.512 4.527 0.000 0.000 0.298 103 F C 2.888 178.787 175.800 0.165 0.000 1.096 103 F CA 2.355 60.339 58.000 -0.027 0.000 1.275 103 F CB -0.354 38.561 39.000 -0.141 0.000 1.008 103 F HN 0.602 nan 8.300 nan 0.000 0.480 104 C N -1.483 117.936 119.300 0.200 0.000 2.618 104 C HA 0.101 4.561 4.460 0.000 0.000 0.264 104 C C 2.413 177.430 174.990 0.046 0.000 1.334 104 C CA 0.607 59.693 59.018 0.113 0.000 1.731 104 C CB -1.661 26.156 27.740 0.129 0.000 1.852 104 C HN 0.400 nan 8.230 nan 0.000 0.566 105 T N 2.955 117.536 114.554 0.044 0.000 2.652 105 T HA -0.101 4.249 4.350 0.000 0.000 0.267 105 T C -0.309 174.287 174.700 -0.172 0.000 1.039 105 T CA 2.443 64.513 62.100 -0.050 0.000 1.153 105 T CB -1.520 67.347 68.868 -0.002 0.000 0.863 105 T HN 0.417 nan 8.240 nan 0.000 0.428 106 P HA -0.031 nan 4.420 nan 0.000 0.218 106 P C 1.709 178.879 177.300 -0.216 0.000 1.148 106 P CA 1.188 64.147 63.100 -0.237 0.000 0.822 106 P CB -0.463 31.031 31.700 -0.344 0.000 0.784 107 G N -1.245 107.453 108.800 -0.170 0.000 2.403 107 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 107 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 107 G C 1.445 176.293 174.900 -0.086 0.000 1.154 107 G CA 0.558 45.589 45.100 -0.116 0.000 0.784 107 G HN 0.105 nan 8.290 nan 0.000 0.538 108 M N 0.165 119.707 119.600 -0.097 0.000 2.132 108 M HA 0.128 4.608 4.480 0.000 0.000 0.263 108 M C 2.636 178.814 176.300 -0.204 0.000 1.065 108 M CA 0.893 56.150 55.300 -0.072 0.000 1.122 108 M CB -0.911 31.686 32.600 -0.005 0.000 1.365 108 M HN 0.192 nan 8.290 nan 0.000 0.411 109 L N -0.527 120.460 121.223 -0.393 0.000 2.017 109 L HA -0.233 4.107 4.340 0.000 0.000 0.208 109 L C 2.589 179.374 176.870 -0.143 0.000 1.073 109 L CA 0.928 55.543 54.840 -0.375 0.000 0.745 109 L CB -0.574 41.248 42.059 -0.395 0.000 0.894 109 L HN 0.261 nan 8.230 nan 0.000 0.432 110 M N -0.617 118.901 119.600 -0.136 0.000 2.213 110 M HA -0.180 4.300 4.480 0.000 0.000 0.263 110 M C 2.362 178.695 176.300 0.054 0.000 1.062 110 M CA 1.526 56.782 55.300 -0.073 0.000 1.105 110 M CB -1.193 31.339 32.600 -0.112 0.000 1.385 110 M HN 0.139 nan 8.290 nan 0.000 0.417 111 R N 0.870 121.392 120.500 0.036 0.000 2.073 111 R HA 0.074 4.414 4.340 0.000 0.000 0.229 111 R C 2.080 178.482 176.300 0.170 0.000 1.120 111 R CA 1.892 58.043 56.100 0.086 0.000 0.967 111 R CB -0.856 29.472 30.300 0.047 0.000 0.862 111 R HN 0.262 nan 8.270 nan 0.000 0.436 112 A N -0.376 122.551 122.820 0.179 0.000 1.972 112 A HA -0.172 4.148 4.320 0.000 0.000 0.219 112 A C 2.123 179.875 177.584 0.280 0.000 1.169 112 A CA 1.419 53.631 52.037 0.292 0.000 0.635 112 A CB -0.962 18.239 19.000 0.335 0.000 0.810 112 A HN 0.606 nan 8.150 nan 0.000 0.446 113 Y N 0.525 120.862 120.300 0.062 0.000 2.128 113 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 113 Y C 2.439 178.361 175.900 0.036 0.000 1.154 113 Y CA 2.475 60.569 58.100 -0.010 0.000 1.149 113 Y CB -0.210 38.143 38.460 -0.179 0.000 0.976 113 Y HN 0.271 nan 8.280 nan 0.000 0.505 114 R N 0.117 120.649 120.500 0.053 0.000 2.075 114 R HA -0.115 4.225 4.340 0.000 0.000 0.226 114 R C 2.094 178.397 176.300 0.004 0.000 1.114 114 R CA 1.655 57.730 56.100 -0.042 0.000 0.972 114 R CB -1.600 28.756 30.300 0.093 0.000 0.869 114 R HN 0.442 nan 8.270 nan 0.000 0.437 115 F N 0.413 120.355 119.950 -0.014 0.000 2.120 115 F HA -0.174 4.353 4.527 0.000 0.000 0.300 115 F C 1.440 177.233 175.800 -0.011 0.000 1.095 115 F CA 1.351 59.351 58.000 0.000 0.000 1.249 115 F CB -0.386 38.635 39.000 0.036 0.000 0.995 115 F HN 0.067 nan 8.300 nan 0.000 0.480 116 L N 0.218 121.344 121.223 -0.163 0.000 2.362 116 L HA -0.151 4.189 4.340 0.000 0.000 0.219 116 L C 2.243 178.965 176.870 -0.247 0.000 1.134 116 L CA 1.449 56.143 54.840 -0.243 0.000 0.807 116 L CB -1.357 40.690 42.059 -0.021 0.000 0.927 116 L HN 0.354 nan 8.230 nan 0.000 0.447 117 Q N -1.158 118.501 119.800 -0.235 0.000 2.204 117 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 117 Q C 1.927 177.815 176.000 -0.186 0.000 0.946 117 Q CA 0.767 56.449 55.803 -0.201 0.000 0.859 117 Q CB 0.157 28.765 28.738 -0.218 0.000 0.946 117 Q HN 0.547 nan 8.270 nan 0.000 0.474 118 E N 0.785 120.863 120.200 -0.203 0.000 2.106 118 E HA -0.092 4.258 4.350 0.000 0.000 0.192 118 E C 0.553 177.015 176.600 -0.230 0.000 0.984 118 E CA 0.615 56.915 56.400 -0.166 0.000 0.806 118 E CB 0.157 29.796 29.700 -0.101 0.000 0.750 118 E HN 0.027 nan 8.360 nan 0.000 0.458 119 N N -0.469 117.979 118.700 -0.420 0.000 2.607 119 N HA 0.126 4.866 4.740 0.000 0.000 0.271 119 N C -2.497 172.766 175.510 -0.411 0.000 1.142 119 N CA -1.928 50.870 53.050 -0.419 0.000 0.810 119 N CB 1.395 39.548 38.487 -0.556 0.000 1.306 119 N HN -0.265 nan 8.380 nan 0.000 0.536 120 P HA -0.006 nan 4.420 nan 0.000 0.219 120 P C -0.361 176.872 177.300 -0.112 0.000 1.150 120 P CA 1.094 64.101 63.100 -0.156 0.000 0.814 120 P CB 0.162 31.797 31.700 -0.108 0.000 0.787 121 N N -1.479 117.163 118.700 -0.097 0.000 2.813 121 N HA 0.189 4.929 4.740 0.000 0.000 0.282 121 N C -2.889 172.605 175.510 -0.026 0.000 1.748 121 N CA -1.583 51.438 53.050 -0.048 0.000 0.860 121 N CB 0.351 38.817 38.487 -0.035 0.000 1.204 121 N HN 0.115 nan 8.380 nan 0.000 0.490 122 P HA 0.130 nan 4.420 nan 0.000 0.279 122 P C 0.371 177.729 177.300 0.098 0.000 1.239 122 P CA 0.144 63.293 63.100 0.081 0.000 0.789 122 P CB 1.205 33.041 31.700 0.226 0.000 0.933 123 T N -1.742 112.868 114.554 0.093 0.000 2.816 123 T HA 0.115 4.465 4.350 0.000 0.000 0.282 123 T C 1.254 176.002 174.700 0.079 0.000 0.993 123 T CA -0.430 61.711 62.100 0.067 0.000 0.994 123 T CB 1.018 69.915 68.868 0.048 0.000 1.025 123 T HN 0.538 nan 8.240 nan 0.000 0.529 124 E N 0.557 120.788 120.200 0.052 0.000 2.058 124 E HA -0.188 4.162 4.350 0.000 0.000 0.194 124 E C 2.333 178.949 176.600 0.027 0.000 0.997 124 E CA 1.303 57.728 56.400 0.040 0.000 0.801 124 E CB -0.649 29.067 29.700 0.025 0.000 0.746 124 E HN 0.797 nan 8.360 nan 0.000 0.450 125 A N 0.991 123.825 122.820 0.024 0.000 1.908 125 A HA -0.254 4.067 4.320 0.000 0.000 0.218 125 A C 1.950 179.544 177.584 0.017 0.000 1.181 125 A CA 1.845 53.888 52.037 0.010 0.000 0.627 125 A CB -0.589 18.419 19.000 0.012 0.000 0.818 125 A HN 0.382 nan 8.150 nan 0.000 0.445 126 E N -0.480 119.758 120.200 0.063 0.000 2.110 126 E HA -0.133 4.217 4.350 0.000 0.000 0.193 126 E C 1.876 178.535 176.600 0.099 0.000 0.988 126 E CA 1.132 57.606 56.400 0.124 0.000 0.804 126 E CB -0.257 29.562 29.700 0.198 0.000 0.745 126 E HN 0.724 nan 8.360 nan 0.000 0.458 127 I N 0.717 121.331 120.570 0.073 0.000 2.202 127 I HA -0.258 3.913 4.170 0.000 0.000 0.242 127 I C 2.477 178.452 176.117 -0.237 0.000 1.091 127 I CA 1.067 62.308 61.300 -0.099 0.000 1.368 127 I CB -0.220 37.809 38.000 0.048 0.000 1.058 127 I HN 0.020 nan 8.210 nan 0.000 0.410 128 R N -0.017 120.407 120.500 -0.126 0.000 2.081 128 R HA -0.202 4.138 4.340 0.000 0.000 0.235 128 R C 2.258 178.448 176.300 -0.183 0.000 1.131 128 R CA 1.606 57.615 56.100 -0.150 0.000 0.960 128 R CB -0.385 29.849 30.300 -0.109 0.000 0.856 128 R HN 0.256 nan 8.270 nan 0.000 0.436 129 M N 0.105 119.618 119.600 -0.144 0.000 2.156 129 M HA 0.028 4.508 4.480 0.000 0.000 0.264 129 M C 1.985 178.181 176.300 -0.174 0.000 1.067 129 M CA 1.768 56.996 55.300 -0.120 0.000 1.131 129 M CB -0.371 32.197 32.600 -0.053 0.000 1.368 129 M HN 0.147 nan 8.290 nan 0.000 0.416 130 G N -0.314 108.299 108.800 -0.311 0.000 2.509 130 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 130 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 130 G C 1.163 175.750 174.900 -0.521 0.000 1.124 130 G CA 0.672 45.457 45.100 -0.525 0.000 0.776 130 G HN 0.422 nan 8.290 nan 0.000 0.547 131 M N 0.347 119.696 119.600 -0.417 0.000 2.356 131 M HA 0.193 4.673 4.480 0.000 0.000 0.262 131 M C 2.075 178.289 176.300 -0.142 0.000 1.097 131 M CA 0.152 55.311 55.300 -0.234 0.000 0.991 131 M CB -0.203 32.295 32.600 -0.170 0.000 1.450 131 M HN 0.105 nan 8.290 nan 0.000 0.495 132 T N 0.686 115.146 114.554 -0.157 0.000 2.946 132 T HA -0.079 4.271 4.350 0.000 0.000 0.271 132 T C 1.572 176.233 174.700 -0.064 0.000 1.104 132 T CA 1.742 63.767 62.100 -0.126 0.000 1.114 132 T CB -0.133 68.669 68.868 -0.109 0.000 0.867 132 T HN 0.611 nan 8.240 nan 0.000 0.513 133 G N 0.693 109.469 108.800 -0.040 0.000 3.088 133 G HA2 0.128 4.088 3.960 0.000 0.000 0.212 133 G HA3 0.128 4.088 3.960 0.000 0.000 0.212 133 G C 0.296 175.212 174.900 0.027 0.000 1.173 133 G CA -0.410 44.687 45.100 -0.005 0.000 0.779 133 G HN 0.445 nan 8.290 nan 0.000 0.540 134 N N 0.655 119.380 118.700 0.041 0.000 2.407 134 N HA 0.348 5.088 4.740 0.000 0.000 0.277 134 N C -1.500 174.119 175.510 0.182 0.000 0.995 134 N CA -0.606 52.502 53.050 0.096 0.000 0.903 134 N CB 2.545 41.090 38.487 0.096 0.000 1.218 134 N HN -0.121 nan 8.380 nan 0.000 0.487 135 L N 1.527 122.866 121.223 0.193 0.000 2.357 135 L HA 0.420 4.760 4.340 0.000 0.000 0.273 135 L C 0.060 177.062 176.870 0.221 0.000 1.080 135 L CA -0.704 54.293 54.840 0.261 0.000 0.803 135 L CB 0.986 43.154 42.059 0.182 0.000 1.174 135 L HN 0.609 nan 8.230 nan 0.000 0.443 136 C N 4.266 123.652 119.300 0.143 0.000 2.535 136 C HA 0.496 4.956 4.460 0.000 0.000 0.319 136 C C 1.269 176.154 174.990 -0.175 0.000 1.171 136 C CA -0.659 58.298 59.018 -0.100 0.000 1.394 136 C CB 1.320 28.869 27.740 -0.319 0.000 1.990 136 C HN 0.871 nan 8.230 nan 0.000 0.466 137 R N 2.208 122.659 120.500 -0.083 0.000 2.189 137 R HA 0.086 4.426 4.340 0.000 0.000 0.203 137 R C 1.513 177.753 176.300 -0.101 0.000 1.012 137 R CA 1.062 57.117 56.100 -0.074 0.000 1.015 137 R CB -0.444 29.837 30.300 -0.033 0.000 0.938 137 R HN 0.898 nan 8.270 nan 0.000 0.472 138 C N -0.531 118.703 119.300 -0.110 0.000 2.541 138 C HA 0.036 4.496 4.460 0.000 0.000 0.284 138 C C 2.704 177.614 174.990 -0.134 0.000 1.341 138 C CA 0.996 59.956 59.018 -0.097 0.000 1.732 138 C CB -0.794 26.909 27.740 -0.060 0.000 2.126 138 C HN 0.529 nan 8.230 nan 0.000 0.505 139 T N -1.441 112.992 114.554 -0.201 0.000 2.942 139 T HA 0.238 4.588 4.350 0.000 0.000 0.265 139 T C 1.689 176.266 174.700 -0.205 0.000 1.062 139 T CA 1.749 63.721 62.100 -0.214 0.000 1.139 139 T CB -0.546 68.186 68.868 -0.227 0.000 0.883 139 T HN 1.159 nan 8.240 nan 0.000 0.468 140 G N 0.468 109.081 108.800 -0.310 0.000 2.143 140 G HA2 -0.324 3.636 3.960 0.000 0.000 0.249 140 G HA3 -0.324 3.636 3.960 0.000 0.000 0.249 140 G C 0.597 175.476 174.900 -0.034 0.000 0.981 140 G CA 0.411 45.413 45.100 -0.163 0.000 0.665 140 G HN 0.664 nan 8.290 nan 0.000 0.528 141 Y N -2.506 117.780 120.300 -0.023 0.000 4.118 141 Y HA -0.425 4.125 4.550 0.000 0.000 0.350 141 Y C 2.161 178.030 175.900 -0.051 0.000 1.090 141 Y CA 2.695 60.776 58.100 -0.030 0.000 2.216 141 Y CB -1.728 36.721 38.460 -0.018 0.000 0.986 141 Y HN 0.579 nan 8.280 nan 0.000 0.484 142 Q N 0.514 120.364 119.800 0.083 0.000 2.096 142 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 142 Q C 1.574 177.565 176.000 -0.014 0.000 0.993 142 Q CA 2.292 58.115 55.803 0.034 0.000 0.862 142 Q CB -0.164 28.587 28.738 0.022 0.000 0.915 142 Q HN 0.639 nan 8.270 nan 0.000 0.416 143 N N -0.325 118.339 118.700 -0.060 0.000 2.409 143 N HA 0.002 4.742 4.740 0.000 0.000 0.179 143 N C 1.485 176.872 175.510 -0.204 0.000 1.032 143 N CA 0.706 53.688 53.050 -0.112 0.000 0.898 143 N CB 0.023 38.429 38.487 -0.136 0.000 0.971 143 N HN 0.337 nan 8.380 nan 0.000 0.441 144 I N 0.170 120.626 120.570 -0.190 0.000 2.252 144 I HA -0.181 3.990 4.170 0.000 0.000 0.245 144 I C 2.223 178.216 176.117 -0.205 0.000 1.102 144 I CA 0.765 61.881 61.300 -0.308 0.000 1.385 144 I CB -0.237 37.730 38.000 -0.054 0.000 1.064 144 I HN 0.012 nan 8.210 nan 0.000 0.414 145 V N 0.157 120.034 119.914 -0.062 0.000 2.515 145 V HA -0.227 3.893 4.120 0.000 0.000 0.250 145 V C 2.289 178.372 176.094 -0.019 0.000 1.058 145 V CA 1.675 63.965 62.300 -0.017 0.000 1.064 145 V CB -0.536 31.294 31.823 0.011 0.000 0.675 145 V HN 0.346 nan 8.190 nan 0.000 0.461 146 K N 0.607 120.979 120.400 -0.048 0.000 2.097 146 K HA 0.053 4.373 4.320 0.000 0.000 0.205 146 K C 2.439 179.028 176.600 -0.018 0.000 1.050 146 K CA 1.404 57.681 56.287 -0.018 0.000 0.938 146 K CB -0.493 31.991 32.500 -0.027 0.000 0.718 146 K HN 0.616 nan 8.250 nan 0.000 0.442 147 A N 0.967 123.686 122.820 -0.169 0.000 1.902 147 A HA -0.123 4.197 4.320 0.000 0.000 0.217 147 A C 2.330 179.920 177.584 0.011 0.000 1.181 147 A CA 1.390 53.290 52.037 -0.229 0.000 0.623 147 A CB -0.608 17.887 19.000 -0.841 0.000 0.818 147 A HN 0.072 nan 8.150 nan 0.000 0.443 148 V N -0.099 119.827 119.914 0.019 0.000 2.427 148 V HA -0.287 3.833 4.120 0.000 0.000 0.248 148 V C 2.597 178.806 176.094 0.190 0.000 1.051 148 V CA 2.156 64.574 62.300 0.197 0.000 1.048 148 V CB -0.839 31.114 31.823 0.217 0.000 0.666 148 V HN 0.638 nan 8.190 nan 0.000 0.456 149 Q N -1.344 118.538 119.800 0.138 0.000 2.119 149 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 149 Q C 2.156 178.231 176.000 0.125 0.000 0.972 149 Q CA 2.057 57.929 55.803 0.116 0.000 0.847 149 Q CB -0.267 28.521 28.738 0.084 0.000 0.903 149 Q HN 0.780 nan 8.270 nan 0.000 0.433 150 Y N 0.845 121.167 120.300 0.037 0.000 2.145 150 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 150 Y C 2.233 178.170 175.900 0.062 0.000 1.145 150 Y CA 1.481 59.604 58.100 0.039 0.000 1.148 150 Y CB -0.357 38.121 38.460 0.030 0.000 0.981 150 Y HN 0.074 nan 8.280 nan 0.000 0.507 151 A N 0.419 123.447 122.820 0.346 0.000 1.902 151 A HA -0.105 4.215 4.320 0.000 0.000 0.217 151 A C 2.406 180.061 177.584 0.118 0.000 1.181 151 A CA 1.802 54.000 52.037 0.268 0.000 0.623 151 A CB -1.502 17.701 19.000 0.338 0.000 0.818 151 A HN 0.604 nan 8.150 nan 0.000 0.443 152 A N -0.424 122.459 122.820 0.105 0.000 1.908 152 A HA -0.188 4.132 4.320 0.000 0.000 0.218 152 A C 2.256 179.832 177.584 -0.013 0.000 1.181 152 A CA 1.806 53.869 52.037 0.043 0.000 0.627 152 A CB -0.442 18.588 19.000 0.051 0.000 0.818 152 A HN 0.523 nan 8.150 nan 0.000 0.445 153 R N -0.702 119.771 120.500 -0.045 0.000 2.075 153 R HA -0.075 4.265 4.340 0.000 0.000 0.232 153 R C 2.348 178.571 176.300 -0.128 0.000 1.126 153 R CA 1.642 57.681 56.100 -0.100 0.000 0.963 153 R CB -0.188 30.019 30.300 -0.154 0.000 0.858 153 R HN 0.581 nan 8.270 nan 0.000 0.435 154 K N 0.554 120.860 120.400 -0.157 0.000 2.097 154 K HA -0.102 4.218 4.320 0.000 0.000 0.205 154 K C 1.843 178.399 176.600 -0.072 0.000 1.050 154 K CA 1.078 57.287 56.287 -0.131 0.000 0.938 154 K CB 0.020 32.461 32.500 -0.099 0.000 0.718 154 K HN 0.157 nan 8.250 nan 0.000 0.442 155 L N 0.564 121.756 121.223 -0.051 0.000 2.201 155 L HA -0.148 4.192 4.340 0.000 0.000 0.212 155 L C 2.090 178.932 176.870 -0.047 0.000 1.105 155 L CA 1.068 55.879 54.840 -0.048 0.000 0.775 155 L CB -0.146 41.894 42.059 -0.031 0.000 0.913 155 L HN 0.256 nan 8.230 nan 0.000 0.440 156 Q N -0.751 119.019 119.800 -0.049 0.000 2.425 156 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 156 Q C 0.589 176.562 176.000 -0.044 0.000 0.933 156 Q CA 0.212 55.988 55.803 -0.045 0.000 0.939 156 Q CB 0.510 29.221 28.738 -0.045 0.000 1.044 156 Q HN 0.440 nan 8.270 nan 0.000 0.513 157 E N 0.000 120.170 120.200 -0.050 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 157 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440